Mrv1652303252017062D          

 60 59  0  0  1  0            999 V2000
   16.4392   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5826   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0272   -3.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1537   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2972   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4904   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0116   -3.1668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4242   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5991   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7261   -2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4406   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1551   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8696   -3.1668    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.4571   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4411   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5841   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6548   -4.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5801   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1525   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8669   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5814   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2958   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0103   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7248   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4891   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2036   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9181   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6326   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3470   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0615   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7760   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7760   -5.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -4.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  3 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  1  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
 55 34  1  0  0  0  0
 56 55  1  0  0  0  0
 57 33  1  0  0  0  0
 58 57  1  0  0  0  0
 59 56  1  0  0  0  0
 60 59  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
FDB029423

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1

> <INCHI_KEY>
ZJMRQFZKFMJBAX-ANFMRNGASA-N

> <FORMULA>
C50H102NO7P

> <MOLECULAR_WEIGHT>
860.3211

> <EXACT_MASS>
859.739391135

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
112.14243501191231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(octadecyloxy)-2-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
12.94027862519492

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
262.1205

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-(octadecyloxy)-2-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029423

> <GENERIC_NAME>
PC(o-18:0/24:0)

$$$$